+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXS-97 - CRYSTAL STRUCTURE SOLUTION - WinGX VERSION + + Copyright(C) George M. Sheldrick 1986-97 Release 97-2 + + 2007src0719 started at 19:26:19 on 14 Jun 2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL 2007src0719 in P2(1)/n CELL 0.71073 9.3182 15.1558 18.9653 90.000 99.587 90.000 ZERR 4.00 0.0001 0.0002 0.0002 0.000 0.001 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H B N O UNIT 128 124 4 4 8 V = 2640.96 At vol = 18.3 F(000) = 1004.0 mu = 0.07 mm-1 Max single Patterson vector = 11.5 cell wt = 1889.55 rho = 1.188 OMIT 4.00 180.00 ESEL 1.200 5.000 0.005 0.700 0 TREF HKLF 4 h k l F*F Sigma Why Rejected 2.00 0.00 3.00 6.65 1.46 Observed but should be systematically absent 2.00 0.00 3.00 7.79 1.15 Observed but should be systematically absent -2.00 0.00 -3.00 7.05 1.05 Observed but should be systematically absent -2.00 0.00 -3.00 8.82 1.05 Observed but should be systematically absent -2.00 0.00 -3.00 6.57 0.96 Observed but should be systematically absent -3.00 0.00 4.00 16.99 2.53 Observed but should be systematically absent -1.00 0.00 -4.00 3.57 0.88 Observed but should be systematically absent -2.00 0.00 5.00 3.06 0.68 Observed but should be systematically absent 0.00 0.00 -5.00 5.57 0.96 Observed but should be systematically absent 0.00 0.00 -5.00 6.77 1.01 Observed but should be systematically absent 0.00 0.00 5.00 6.70 1.09 Observed but should be systematically absent 0.00 0.00 -5.00 7.75 0.76 Observed but should be systematically absent 0.00 0.00 5.00 7.43 0.56 Observed but should be systematically absent 0.00 0.00 7.00 7.15 1.65 Observed but should be systematically absent 32693 Reflections read, of which 788 rejected Maximum h, k, l and 2-Theta = 12. 19. 24. 55.00 INCONSISTENT EQUIVALENTS h k l F*F Sigma(F*F) Esd of mean(F*F) 4 11 11 3.85 0.78 4.12 6049 Unique reflections, of which 5289 observed R(int) = 0.0365 R(sigma) = 0.0313 Friedel opposites merged NUMBER OF UNIQUE DATA AS A FUNCTION OF RESOLUTION IN ANGSTROMS Resolution Inf 5.00 3.50 2.50 2.00 1.70 1.50 1.40 1.30 1.20 1.10 1.00 0.90 0.80 N(observed) 10. 40. 112. 167. 210. 241. 196. 233. 337. 458. 659. 922. 1255. N(measured) 10. 40. 112. 170. 216. 249. 200. 240. 347. 475. 693. 1024. 1616. N(theory) 20. 43. 115. 170. 216. 249. 200. 240. 347. 475. 693. 1024. 1616. Two-theta 0.0 8.2 11.7 16.3 20.5 24.1 27.4 29.4 31.7 34.5 37.7 41.6 46.5 52.7 Highest memory for sort/merge = 12131 / 30245 Observed E .GT. 1.200 1.300 1.400 1.500 1.600 1.700 1.800 1.900 2.000 2.100 Number 1598 1390 1211 1036 884 756 620 523 419 337 Centric Acentric 0kl h0l hk0 Rest Mean Abs(E*E-1) 0.968 0.736 0.936 1.060 0.911 0.981 0.3 seconds CPU time SUMMARY OF PARAMETERS FOR 2007src0719 in P2(1)/n ESEL Emin 1.200 Emax 5.000 DelU 0.005 renorm 0.700 axis 0 OMIT s 4.00 2theta(lim) 180.0 INIT nn 14 nf 16 s+ 0.800 s- 0.200 wr 0.200 PHAN steps 10 cool 0.900 Boltz 0.400 ns 206 mtpr 40 mnqr 10 TREF np 256. nE 353 kapscal 0.900 ntan 2 wn -0.840 FMAP code 8 PLAN npeaks -51 del1 0.500 del2 1.500 MORE verbosity 1 TIME t 9999999. 206 Reflections and 1172. unique TPR for phase annealing 353 Phases refined using 5562. unique TPR 511 Reflections and 11131. unique TPR for R(alpha) 0.2 seconds CPU time 7830 Unique negative quartets found, 2154 used for phase refinement 0.5 seconds CPU time Highest memory used to derive phase relations = 8300 / 35656 ONE-PHASE SEMINVARIANTS h k l E P+ Phi 4 0 6 2.721 0.51 -6 4 8 3.242 0.45 2 4 0 3.039 0.48 2 12 10 3.242 0.44 -2 4 2 2.512 0.50 6 2 6 2.657 0.55 0 0 14 2.729 0.81 0 2 2 1.947 0 0 10 2.375 0.47 2 0 6 2.155 0.17 6 0 6 2.792 0.12 -2 6 8 2.347 0.45 4 2 0 2.155 0.51 -2 6 2 2.332 0.48 0 2 6 2.327 0.46 -2 12 4 2.222 0.53 4 4 8 2.350 0.47 -4 0 16 2.304 0.25 -2 4 6 2.253 0.46 -6 2 6 2.116 0.46 -6 8 2 2.323 0.49 -2 8 8 1.979 0.47 -2 0 10 1.968 0.78 -8 0 6 1.826 0.83 6 2 4 2.144 0.78 4 4 2 1.910 0.50 4 6 6 2.038 0.53 2 12 8 2.263 0.49 4 12 0 2.062 0.46 8 0 6 2.024 0.20 0 6 14 2.101 0.47 -2 2 8 1.613 0.55 -4 0 8 1.486 0.49 4 2 4 1.748 0.55 -4 4 16 1.773 0.56 2 0 10 1.888 0.54 -4 0 10 1.860 0.74 4 4 12 2.035 0.47 6 8 4 1.845 0.49 2 0 0 1.401 0.39 -8 0 8 1.658 0.34 -2 6 4 1.480 0.50 2 4 2 1.497 0.47 0 2 14 1.749 0.70 2 0 2 1.440 0.40 0 4 18 2.044 0.53 -6 0 14 1.557 0.55 -2 4 14 1.644 0.50 2 6 16 1.619 0.52 2 12 4 1.973 0.48 0 8 8 1.552 0.47 Expected value of Sigma-1 = 0.461 Following phases held constant with unit weights for the initial 4 weighted tangent cycles (before phase annealing): h k l E Phase/Comment -5 9 6 3.279 random phase -1 5 2 2.835 random phase -1 8 7 3.166 random phase 2 4 0 3.039 random phase 3 1 2 2.883 random phase 2 7 2 2.929 random phase -2 4 2 2.512 random phase 1 3 3 2.641 random phase 0 1 7 2.603 random phase 0 0 14 2.729 0 sigma-1 = 0.809 2 0 6 2.155 180 sigma-1 = 0.167 5 2 2 2.482 random phase -1 4 2 2.228 random phase 6 0 6 2.792 180 sigma-1 = 0.117 -2 6 2 2.332 random phase 0 5 2 2.145 random phase 0 2 6 2.327 random phase -8 0 6 1.826 0 sigma-1 = 0.827 8 0 6 2.024 180 sigma-1 = 0.200 All other phases random with initial weights of 0.200 replaced by 0.2*alpha (or 1 if less) during first 4 cycles - unit weights for all phases thereafter 414 Unique NQR employed in phase annealing 128 Parallel refinements, highest memory = 13306 / 98021 0.1 seconds CPU time STRUCTURE SOLUTION for 2007src0719 in P2(1)/n Phase annealing cycle: 1 Beta = 0.11089 Ralpha 0.394 0.316 0.644 0.487 0.669 0.732 0.647 0.450 0.541 0.494 0.472 0.791 0.337 0.575 0.789 0.410 0.661 0.400 0.523 0.478 Nqual 0.098 0.101-0.307-0.226-0.077-0.198-0.436-0.072-0.513 0.127 0.358 0.156 0.212-0.145-0.024 0.050 0.213 0.057-0.269-0.259 Mabs 0.659 0.703 0.569 0.623 0.565 0.550 0.568 0.632 0.597 0.616 0.624 0.537 0.686 0.592 0.537 0.655 0.568 0.653 0.607 0.622 Phase annealing cycle: 2 Beta = 0.12321 Ralpha 0.344 0.282 0.520 0.426 0.590 0.629 0.649 0.394 0.455 0.408 0.423 0.631 0.282 0.600 0.746 0.332 0.624 0.365 0.535 0.488 Nqual -0.191-0.206-0.241-0.245-0.502-0.416-0.534-0.396-0.518-0.171 0.101-0.191 0.224-0.572-0.215-0.018-0.125-0.176-0.420-0.501 Mabs 0.689 0.733 0.606 0.643 0.586 0.578 0.573 0.662 0.631 0.652 0.648 0.577 0.739 0.589 0.546 0.698 0.581 0.672 0.609 0.623 Phase annealing cycle: 3 Beta = 0.13690 Ralpha 0.377 0.271 0.520 0.413 0.622 0.544 0.605 0.388 0.455 0.408 0.450 0.580 0.253 0.638 0.619 0.337 0.572 0.359 0.526 0.481 Nqual -0.110-0.252-0.399-0.343-0.524-0.403-0.621-0.575-0.664-0.296 0.058-0.118 0.210-0.717-0.271-0.144-0.249-0.152-0.400-0.506 Mabs 0.669 0.744 0.608 0.652 0.580 0.603 0.587 0.662 0.627 0.652 0.641 0.594 0.758 0.579 0.579 0.696 0.591 0.679 0.614 0.622 Phase annealing cycle: 4 Beta = 0.15211 Ralpha 0.323 0.271 0.434 0.434 0.540 0.515 0.511 0.397 0.438 0.455 0.436 0.496 0.247 0.565 0.546 0.352 0.547 0.297 0.461 0.461 Nqual -0.251-0.350-0.431-0.370-0.528-0.369-0.615-0.542-0.661-0.225-0.025-0.188 0.123-0.618-0.422-0.222-0.334-0.230-0.478-0.539 Mabs 0.699 0.741 0.641 0.644 0.604 0.616 0.619 0.663 0.634 0.633 0.642 0.623 0.755 0.599 0.601 0.686 0.607 0.705 0.637 0.633 Phase annealing cycle: 5 Beta = 0.16901 Ralpha 0.327 0.275 0.491 0.406 0.487 0.463 0.423 0.373 0.421 0.401 0.413 0.447 0.230 0.502 0.526 0.284 0.371 0.316 0.459 0.408 Nqual -0.226-0.274-0.339-0.253-0.362-0.508-0.518-0.490-0.656-0.346-0.013-0.239-0.131-0.580-0.416-0.199-0.311-0.173-0.391-0.479 Mabs 0.696 0.742 0.621 0.658 0.621 0.631 0.653 0.670 0.643 0.658 0.654 0.644 0.766 0.616 0.608 0.715 0.674 0.698 0.634 0.655 Phase annealing cycle: 6 Beta = 0.18779 Ralpha 0.310 0.264 0.474 0.361 0.505 0.403 0.388 0.346 0.400 0.414 0.417 0.378 0.238 0.490 0.523 0.274 0.347 0.309 0.395 0.358 Nqual -0.267-0.257-0.433-0.177-0.353-0.362-0.453-0.362-0.599-0.299-0.028-0.231-0.287-0.616-0.538-0.289-0.279-0.176-0.423-0.455 Mabs 0.710 0.750 0.626 0.686 0.615 0.657 0.670 0.687 0.653 0.653 0.652 0.674 0.769 0.621 0.608 0.721 0.686 0.703 0.660 0.676 Phase annealing cycle: 7 Beta = 0.20866 Ralpha 0.278 0.265 0.482 0.299 0.527 0.373 0.362 0.334 0.400 0.399 0.424 0.389 0.224 0.470 0.469 0.280 0.322 0.307 0.413 0.377 Nqual -0.270-0.396-0.462-0.420-0.365-0.425-0.548-0.281-0.636-0.257 0.004-0.221-0.352-0.510-0.586-0.397-0.255-0.269-0.391-0.396 Mabs 0.723 0.746 0.625 0.717 0.605 0.673 0.684 0.694 0.654 0.656 0.650 0.670 0.764 0.629 0.624 0.716 0.700 0.701 0.654 0.669 Phase annealing cycle: 8 Beta = 0.23184 Ralpha 0.268 0.260 0.458 0.309 0.488 0.365 0.370 0.290 0.406 0.373 0.423 0.385 0.224 0.441 0.473 0.266 0.314 0.290 0.385 0.334 Nqual -0.340-0.384-0.499-0.434-0.298-0.420-0.589-0.293-0.647-0.225 0.024-0.201-0.369-0.471-0.586-0.376-0.111-0.249-0.432-0.488 Mabs 0.738 0.751 0.631 0.712 0.621 0.676 0.688 0.720 0.654 0.668 0.651 0.667 0.770 0.642 0.623 0.724 0.709 0.708 0.663 0.689 Phase annealing cycle: 9 Beta = 0.25760 Ralpha 0.254 0.254 0.410 0.300 0.465 0.357 0.377 0.300 0.391 0.393 0.408 0.369 0.227 0.455 0.443 0.261 0.307 0.303 0.393 0.336 Nqual -0.434-0.296-0.512-0.532-0.323-0.563-0.564-0.311-0.623-0.313 0.049-0.166-0.319-0.506-0.531-0.396-0.196-0.225-0.448-0.448 Mabs 0.747 0.754 0.651 0.724 0.626 0.679 0.682 0.716 0.657 0.663 0.656 0.673 0.764 0.636 0.634 0.728 0.716 0.705 0.657 0.690 Phase annealing cycle: 10 Beta = 0.28623 Ralpha 0.229 0.268 0.411 0.279 0.497 0.330 0.381 0.284 0.385 0.353 0.394 0.359 0.226 0.460 0.456 0.270 0.312 0.289 0.391 0.332 Nqual -0.480-0.350-0.496-0.492-0.406-0.593-0.599-0.301-0.637-0.302 0.004-0.147-0.291-0.579-0.621-0.441-0.356-0.248-0.443-0.464 Mabs 0.760 0.744 0.649 0.731 0.616 0.692 0.680 0.723 0.661 0.682 0.660 0.676 0.768 0.635 0.630 0.721 0.714 0.707 0.657 0.691 Phase refinement cycle: 1 Ralpha 2.410 2.307 4.144 2.586 4.606 3.339 2.888 3.218 4.014 3.113 3.622 3.612 2.178 4.122 4.354 2.899 2.728 3.456 3.699 3.620 Nqual -0.380-0.203-0.440-0.222-0.338-0.394-0.405-0.178-0.501-0.204 0.043-0.096 0.052-0.318-0.496-0.254-0.237-0.142-0.388-0.278 Mabs 0.370 0.377 0.303 0.363 0.291 0.330 0.344 0.334 0.307 0.337 0.320 0.320 0.385 0.302 0.299 0.346 0.354 0.324 0.317 0.319 Try Ralpha Nqual Sigma-1 M(abs) CFOM Seminvariants 1420309. 0.702 -0.579 0.611 0.558 0.770 +-++- -++-- ----+ ++--+ --++- ---+- +--+- -+++- ---+- -++-- + 810089. 0.530 0.007 0.020 0.617 1.247 +-++- -++-- +---+ ++-+- ++-++ +-+-+ +--+- --+++ ----- -++-+ - 1953293. 1.419 -0.675 -0.246 0.441 1.446 +-+-- ++-++ +++-+ --+-- +++-- -+--- +-+++ ---++ --+-- ----+ + 1377857. 0.651 -0.315 0.235 0.571 0.927 ++--+ ++++- ----- --+-+ ++--- --++- +--++ +++-- -++++ +++++ - 597829. 1.602 -0.437 0.192 0.422 1.765 -++++ ++-+- +-+++ ++--- +++-- +--+- ++--- ++--+ ---++ ++--- - 891993. 0.919 -0.320 0.419 0.512 1.190 -++-+ -+++- --++- --+-+ ++-++ -+++- +-+-- ++-++ ---++ -++-- - 265661. 0.785 -0.537 0.179 0.538 0.877 --+-- +-++- -+--- +---+ +--+- +++++ -+--+ ++--+ ---++ ----+ + 1328305. 1.106 -0.443 0.411 0.479 1.264 ++--- ++++- ----+ ----+ ++-++ ---+- +---+ ---+- --+-+ ++-++ - 350069. 1.398 -0.653 -0.037 0.443 1.433 +--+- -++-- -+--- +++++ ++--- ++--- ++--+ +--+- +++-- ----- + 1750345. 0.704 -0.584 0.530 0.559 0.769 ++-++ +++-- -++-- +-++- --++- +--+- +--++ -+--- -+++- ---+- + 363117. 1.076 -0.148 -0.168 0.485 1.555 +-+-+ ++--+ +++-+ -+--+ ---+- +++++ +++-- ----+ ---+- -+--+ + 1815585. 1.211 -0.330 -0.131 0.465 1.470 +---+ -+--+ ++-++ -+--+ +-+-- +++++ +++-- -+--- +--+- -+-++ + 689317. 0.457 0.241 -0.031 0.648 1.625 +++++ +++++ +++++ ++-++ ++-++ -++++ +++++ +++++ ++++- +++++ + 1349433. 1.497 -0.519 0.108 0.432 1.600 +++-- -+--- ++++- ---++ --++- +-+-+ -+-++ +++++ +++-- -++-- + 455709. 1.574 -0.693 0.248 0.426 1.595 +---+ +++-+ -+-+- ----+ ---+- +---- +++-- -++++ +--++ ++-+- - 181393. 0.930 -0.446 0.249 0.507 1.086 ++--+ -+-++ -++-+ +-+++ +-+-+ ++-+- +++-+ +++-- ----- +++-+ + 906965. 0.704 -0.202 0.251 0.559 1.110 +++-+ +++-- +--+- -+-+- --+++ ----+ +---+ +-+-- ++-+- --+-+ - 340521. 1.289 -0.510 0.067 0.456 1.397 --+-+ ++-+- -+--+ +++-- +--+- +++++ ++-+- +--+- -++-+ ++-++ + 1702605. 1.196 -0.550 0.173 0.468 1.280 --+-+ +++-- ----- +-+-+ +--+- +--+- +--+- --+++ -++-+ ++++- - 124417. 1.396 -0.516 0.241 0.444 1.500 +--++ -++++ -+-++ ---++ -+-++ ++--+ ++++- -+++- +--+- ++-+- + 622085. 1.368 -0.529 0.615 0.448 1.465 ++-+- ++--- -+-+- +++-- -++++ +--+- --+-- -+-+- --++- +-+++ + 1013273. 0.908 -0.390 0.329 0.513 1.110 --+-+ ++++- +--++ -+--+ ++++- -++-- ++--- ++--+ ----- +++++ + 872061. 1.053 -0.404 0.351 0.486 1.244 +++-+ -++++ -+-+- -+-++ --++- +++-- +++++ ++--+ +++++ ++++- - 166001. 1.415 -0.477 0.290 0.440 1.547 --++- ++++- ----+ +++-- +-+-- -+-+- -+++- -+--+ --+-- +++++ - 830005. 1.112 -0.610 0.591 0.480 1.165 +++++ +++-- ----- +---- ---++ --+-- +--++ -++-+ --+++ -+-++ + 2052873. 1.308 -0.358 0.295 0.454 1.540 +++++ ++--- +++-+ +++-- --+-+ ++--- ----- ++--+ ---+- ++++- - 1875757. 1.081 -0.006 0.029 0.485 1.776 --+-+ +++-+ -++++ +--++ +--+- +-+++ +++-+ ----+ -+++- --++- + 990177. 1.642 -0.507 0.196 0.420 1.753 -+--- ++++- +++-- ---++ -++++ +-+++ ----- --++- -+--- -+-+- - 756581. 1.571 -0.724 0.272 0.425 1.585 --+-+ +-+-- --++- -+--+ ---+- ++++- ----+ ----+ -+-+- ++--- + 1685753. 1.485 -0.470 -0.169 0.434 1.622 -++++ +++-- +---+ --+++ +---+ -++++ +++-- -+++- +--++ +-+-+ + 40157. 0.046 -0.879 0.789 0.995 0.046 ++-++ ++--- ----- +--+- +++++ +-++- +---+ -+--- --++- -+-+- - 200785. 0.294 -0.695 0.814 0.713 0.315 ++--+ ++--- -+-+- ---+- --+++ ++--- ----+ -+-+- -+++- ++--+ + 384225. 0.622 0.128 0.412 0.582 1.559 ++--+ -+--- -++++ --+-- ++-++ -+++- -+--+ -++-- --+-+ -++-- - 854997. 1.426 -0.468 0.544 0.440 1.564 ++--- ++++- -+--- --++- --++- ++--- -+-+- -+-+- -+++- --+-+ + 80681. 1.215 -0.398 0.169 0.466 1.410 -++-- -+++- +--+- ----- --++- +-+-+ --+-+ +--++ -+-+- -++-- + 1132181. 1.191 -0.392 0.121 0.469 1.391 ---+- +-+-- -+-++ -++++ -+-+- +++-- -++++ ++--- +---- --+-- - 1995085. 0.987 -0.209 0.210 0.498 1.386 +---+ -+--- --+++ ----+ ---++ -+--+ +-+-+ --++- +---+ +--++ + 852921. 1.015 -0.586 0.429 0.493 1.079 ++--- -++++ -++-+ -+--+ --+++ +++-- +++-+ +-+-+ -+-++ +++-- + 1009445. 1.046 -0.565 0.281 0.489 1.122 -+-+- -+--- ++++- +---- +--++ -++-- +++++ +-+-- -++-- -++++ + 469885. 0.975 -0.680 0.633 0.501 1.001 ++-++ ++--- ----- +--+- ---++ +-+-- +---+ -++-- --++- ---++ + 1035749. 0.829 -0.557 0.123 0.528 0.909 --+-+ +-+-- -+--+ +---+ +--+- ++-++ -+-++ ++-++ ----+ ----+ - 93977. 0.989 -0.457 0.414 0.497 1.136 +--+- -++-- ----- ++--+ +-++- -++-+ ++++- -++-- +--++ ----- - 403405. 0.247 -0.688 0.154 0.747 0.270 +---+ ++-++ -+--+ -+--+ ----+ +--+- +++-+ +-+-- ++++- -+-+- + 1013441. 0.705 -0.451 0.517 0.556 0.856 --+-+ ++--+ --+-- ---++ -++++ -+--- --+++ -+--+ ----+ +++++ + 351505. 0.815 -0.385 0.421 0.530 1.022 ++-+- +++++ -++-+ ++--+ --+++ +++-- +++++ --+-- -++-- -+--- + 1757525. 0.964 -0.331 -0.032 0.503 1.224 +--+- -+--+ --+-+ -++-+ --++- -+-++ +-+-- +-+-- +++++ -+-+- + 1921125. 0.046 -0.879 0.789 0.995 0.046 ++-++ ++--- ----- +--+- +++++ +-++- +---+ -+--- --++- -+-+- - 303605. 1.071 -0.524 0.084 0.485 1.171 +-++- -+--+ -+--+ +++++ ++-++ +-+-+ ++-+- -+-++ -++++ +++-+ + 1668805. 0.782 -0.402 0.001 0.540 0.974 -+--- -+++- +--++ +-+-+ -+-++ -++++ +-+-- ++--- --+-+ ----- - 1821593. 1.063 -0.433 0.236 0.487 1.229 +--++ -++-- -++-+ ++-++ ++-+- +-+-+ ++-++ +---- +--+- ++--- - 1482665. 0.153 -0.758 0.807 0.822 0.160 ++-++ ++--- ----- +---- +++++ +-++- +---+ -+--- --++- -+-+- - 1315557. 0.952 -0.396 0.455 0.505 1.150 -+--- +++-- ---++ ++++- +-+-+ +--+- +---- -+-+- ---++ ++--- + 289529. 0.850 -0.227 0.019 0.523 1.225 ----- -++-- +-++- +-+-- +--++ +--++ +++-- --+-- ++-+- --+-- + 971829. 1.232 -0.505 -0.082 0.463 1.345 +-+++ +++-- ++-+- ++++- ++--+ -++-- --++- --+++ -+--- -++-+ - 1208605. 1.362 -0.409 0.321 0.447 1.548 ++++- ++++- +--++ +++++ -++++ -+++- +-++- -++-+ -+++- +++-+ + 1452657. 1.643 -0.535 0.135 0.421 1.736 --+-+ +++-- -+--- ++--+ +---- +-++- +--++ ---++ --+-- -++-- + 887205. 1.675 -0.555 0.199 0.418 1.756 -++-- -+--- -++-- -++-- -+-++ --+++ -+-++ -++++ ++--- -+-++ + 1433161. 0.619 -0.365 0.691 0.579 0.845 --++- -+--- --+-+ ++-++ +-+++ ---+- +--+- -+-++ ---+- -++-+ - 1874237. 0.555 0.094 0.091 0.607 1.428 -+-++ +++-- ----+ -+--+ +---- --+-+ +---+ -++-+ -+-++ +--+- + 1187309. 1.085 -0.380 0.106 0.485 1.296 -+--- ---+- ++++- +-+-- +-++- ++--- -+--+ +++-+ -++-- +++++ + 1387197. 1.028 -0.264 0.106 0.492 1.360 +-+-+ +++-- ++--+ -+-+- ++--+ -+++- -+++- --+++ -+++- -++++ + 296533. 1.161 -0.327 0.334 0.472 1.423 --+-- ++--- -+--+ ----- +---+ ++-+- -+-++ +-+++ -++-- -++-- - 177441. 1.092 -0.457 0.309 0.481 1.239 --++- -+++- --+-- ++--- -+-+- +++-- +---+ --+++ -+-++ -++-+ + 697705. 1.004 -0.432 0.115 0.495 1.170 ++-++ +++-- -++-+ +-++- ----+ +-+-- -+++- --+-+ +--++ +-+-+ - 1816769. 0.741 -0.096 0.310 0.548 1.295 --+++ -+--- --++- +--++ -+--+ +++-- +-+-+ ----+ --++- -++++ + 1182877. 1.115 -0.594 0.407 0.479 1.176 --+++ ++--- -+++- +--++ +-+-- ++++- ---++ -+--+ --+++ -+-++ + 27421. 0.438 -0.660 -0.083 0.646 0.470 +---+ +---- -+--- +-+++ ----- +-++- --+-- ----- +-++- +-+-- - 1058985. 0.046 -0.879 0.789 0.995 0.046 ++-++ ++--- ----- +--+- +++++ +-++- +---+ -+--- --++- -+-+- - 18497. 0.958 -0.585 0.097 0.502 1.023 +-++- -+-+- +-+-+ +-+++ ++-+- --+-- +--+- -++-- ---++ -++++ + 1180021. 0.751 -0.545 0.298 0.545 0.838 +---- ++--- -+-+- +++-- ---++ +--++ -++-- -+++- ++--- ++-+- + 435857. 1.234 -0.535 0.375 0.463 1.327 ++--+ ++++- ---+- -+--+ ---++ --+++ +--++ +--+- -+-++ -++-+ + 384609. 1.001 -0.205 0.231 0.496 1.404 +---+ +++-- -+--+ --++- ++--+ --++- +++-- ++++- ++--- -+++- - 1914297. 1.208 -0.249 0.047 0.467 1.558 -+--- -+-+- ++++- ----+ +-+-- -+--- -+-+- +---+ -+--+ ++-++ + 140397. 1.475 -0.456 -0.030 0.437 1.623 ++--- -+++- +++++ --++- +-+-- +++-- -+-++ +-++- +---- ++++- - 1720081. 1.186 -0.390 -0.018 0.469 1.389 --+-+ ++++- -+-++ -+++- ---+- +++++ ----- ---+- +-+++ +-+++ + 1466081. 0.410 -0.455 0.267 0.653 0.558 --+-+ +---- -+--+ +---+ +--++ ++-++ -+-++ +++-+ --+-+ -+--- - 1262745. 0.675 -0.509 0.397 0.566 0.784 +-++- -+--- -++-+ ++--+ --++- --++- ----- --++- ----- -+++- + 111345. 1.533 -0.584 0.389 0.430 1.599 --++- -+-+- --++- ++-++ -+--+ +--+- +--+- -+-++ -+-+- +++-+ + 943293. 1.287 -0.542 0.457 0.457 1.376 --+-- -+--- --+-+ --+++ +-++- -+--- +--+- ++-++ ---++ -+--+ + 1412773. 0.940 -0.483 0.084 0.505 1.067 -+--- --+-+ +---+ +++-- +-+++ ++--- --++- ++-+- -++-- +--++ + 617645. 0.655 -0.334 0.386 0.571 0.911 --+-+ +--+- -++-- +--++ +--++ ++++- -+-++ ++--+ ----+ ----- + 1423341. 0.972 -0.089 0.620 0.501 1.536 +-+-+ +++-- -+-++ -+-+- --++- +++-- -+--- ++--- ----- ++++- + 904305. 0.939 -0.536 0.228 0.508 1.031 +++-- -++-- +--++ ----- ---++ +--+- +--++ ---++ --+-- ++--- - 360469. 0.861 -0.420 0.364 0.522 1.037 --++- -+-+- --+-+ ---+- -+--+ +-+-- +--++ ++--+ -++++ --+++ + 1931341. 0.700 -0.184 0.455 0.561 1.130 +---- +++-- -+-++ ---+- +++-+ -+--- -++-+ ++++- +-+-+ ----- - 1667133. 0.046 -0.879 0.789 0.995 0.046 ++-++ ++--- ----- +--+- +++++ +-++- +---+ -+--- --++- -+-+- - 1415309. 0.046 -0.879 0.789 0.995 0.046 ++-++ ++--- ----- +--+- +++++ +-++- +---+ -+--- --++- -+-+- - 637929. 1.217 -0.477 0.387 0.464 1.349 --+-+ -++-- --++- ----- +-+-+ -+++- +---+ ----+ --+-+ ++--- - 1708153. 1.297 -0.613 0.385 0.454 1.348 -+++- +++-- ---++ +---+ -+++- -+++- +-+-+ --+-+ +-++- +++-- + 1947681. 1.077 -0.516 0.386 0.484 1.181 +++-+ +++-- -+-+- -+--+ --++- +---+ +-++- +++-- +++++ +-++- - 49349. 1.175 -0.566 0.271 0.470 1.251 ++-+- -+--- -+-+- +--+- ---+- -+--+ ----- ++-+- -++-- -+-++ + 1978385. 0.576 -0.124 0.396 0.590 1.088 ++--+ -+--- -++++ ----- ++-++ -++++ -+--+ -++-- --+-+ ++--- - 785089. 0.609 -0.709 0.020 0.584 0.626 +-++- -+++- +-+++ +---- ++--+ +---+ +-+++ --+-- --++- -++-+ - 677105. 0.046 -0.879 0.789 0.995 0.046 ++-++ ++--- ----- +--+- +++++ +-++- +---+ -+--- --++- -+-+- - 1225725. 0.589 0.235 0.451 0.593 1.744 ++--+ ----- -++++ +---- ++-++ -+++- -+--+ ++++- --+-- -+++- - 1832437. 0.046 -0.879 0.789 0.995 0.046 ++-++ ++--- ----- +--+- +++++ +-++- +---+ -+--- --++- -+-+- - 1801341. 0.942 -0.389 0.390 0.505 1.145 +++-+ +++-- ----- ----+ ++--- --++- +-+++ +++-- --++- +++++ - 183361. 0.724 -0.539 0.366 0.553 0.814 -+++- +++-- -+++- ++--- +---+ -+--- ++++- +-+-+ -+-+- -++-+ - 571681. 0.970 -0.367 -0.113 0.500 1.194 +-+-- -+-+- +-+++ --+++ +++-+ --+-+ +---- +-+++ -++++ -++++ + 572853. 0.733 -0.505 0.574 0.550 0.846 --++- -++-- --+-+ ++--+ --++- --++- ---+- -++++ ---+- -++-- + 1764653. 0.046 -0.879 0.789 0.995 0.046 ++-++ ++--- ----- +--+- +++++ +-++- +---+ -+--- --++- -+-+- - 1089405. 0.046 -0.879 0.789 0.995 0.046 ++-++ ++--- ----- +--+- +++++ +-++- +---+ -+--- --++- -+-+- - 1131057. 0.812 -0.061 0.604 0.533 1.418 +---- -++-- ----- ----- +++++ -+--- +++-- +-++- +++++ +--+- + 389721. 0.469 0.350 0.060 0.644 1.884 +++++ +++-- +--+- ++--+ ----+ -+--- +-+-+ +---+ ++-+- --+-+ - 625029. 1.119 -0.558 0.500 0.478 1.199 --++- ----- --+++ ---+- ++-++ +---- --+++ ++--+ ---+- ++-++ - 1923669. 1.177 -0.474 0.023 0.470 1.311 ++++- +++-- ---++ ++--+ ----- +++-+ +-+++ --++- +--+- -++-+ + 1046009. 0.841 -0.658 -0.122 0.526 0.874 +++-+ ++-++ +++-+ -+--+ --++- +++-+ +++-+ +---+ +--++ --++- - 1338341. 0.046 -0.879 0.789 0.995 0.046 ++-++ ++--- ----- +--+- +++++ +-++- +---+ -+--- --++- -+-+- - 1383297. 0.996 -0.466 0.244 0.497 1.135 +++-- -+-++ -++-+ -+--+ --+++ +-+-- +++++ +-+-+ +++-+ --++- - 434657. 0.046 -0.879 0.789 0.995 0.046 ++-++ ++--- ----- +--+- +++++ +-++- +---+ -+--- --++- -+-+- - 1517285. 0.636 -0.589 0.682 0.575 0.699 +-++- -++-- --+-+ ++--- --+++ --++- +--+- -+++- ----- -+++- + 217881. 0.046 -0.879 0.789 0.995 0.046 ++-++ ++--- ----- +--+- +++++ +-++- +---+ -+--- --++- -+-+- - 1963493. 1.113 -0.216 0.036 0.479 1.503 ++-++ +-+-- -++-+ --+++ ---+- +-+-- ---+- ---+- ++++- +-++- + 1293621. 1.254 -0.408 0.340 0.459 1.441 --+++ -++-+ --++- --+-+ +-++- ---+- +--++ +++++ -+-+- -++++ - 733881. 1.150 -0.626 -0.107 0.474 1.196 --+-- +---- ++-++ ++--+ +--+- +++++ -+-++ ++-++ -+--+ --++- + 99581. 1.082 -0.340 0.459 0.483 1.333 --++- -+--- -+++- +---- ----+ -+++- +--++ ++-++ -+++- -++-+ + 1353721. 0.046 -0.879 0.789 0.995 0.046 ++-++ ++--- ----- +--+- +++++ +-++- +---+ -+--- --++- -+-+- - 1961865. 1.623 -0.530 0.432 0.420 1.719 +-++- -+--- ++--- +---- -++++ --++- ++--- +++++ -++-- +++-+ - 1341781. 0.902 -0.206 0.310 0.514 1.303 +---+ -++-- ----- ----+ ++++- ++--+ -++-- --++- +++++ +--++ - 1277653. 0.917 -0.451 0.445 0.510 1.069 --++- -+--+ -++-- ++--- +-+-+ ---+- +++++ +++-+ -+++- +++-+ - 2038433. 1.312 -0.464 0.402 0.452 1.453 ++-++ ++-+- ---+- +-+-- ---+- ----- +---+ -+-+- --++- --+-+ - 797529. 1.418 -0.270 0.011 0.442 1.742 +-+-+ ++--- +++-+ -++-- ----+ ++--- -+--+ +-+-- --+-+ -++-- - 1335249. 0.046 -0.879 0.789 0.995 0.046 ++-++ ++--- ----- +--+- +++++ +-++- +---+ -+--- --++- -+-+- - 1049361. 0.543 -0.329 0.424 0.606 0.804 ++--+ +++-- ----- ----- ++-++ --+++ +--++ ---+- --+++ ++++- - 1721625. 1.073 -0.586 -0.105 0.484 1.137 +-+-+ ++++- ++--+ +-+++ +---+ ++-++ -+++- -++-+ +++++ ++++- - 1572253. 0.719 -0.254 0.114 0.555 1.062 ++-+- +++-+ ---++ ++--+ ---+- -++-+ +---+ -+++- ----- -+--- + 484045. 0.046 -0.879 0.789 0.995 0.046* ++-++ ++--- ----- +--+- +++++ +-++- +---+ -+--- --++- -+-+- - 1428857. 0.395 -0.338 0.274 0.672 0.648 ++-++ +++-- -++-+ +---- ---+- ----+ ++-++ ----- --+++ ++--+ + 1877237. 0.046 -0.879 0.789 0.995 0.046 ++-++ ++--- ----- +--+- +++++ +-++- +---+ -+--- --++- -+-+- - 894745. 0.046 -0.879 0.789 0.995 0.046 ++-++ ++--- ----- +--+- +++++ +-++- +---+ -+--- --++- -+-+- - 178949. 0.046 -0.879 0.789 0.995 0.046 ++-++ ++--- ----- +--+- +++++ +-++- +---+ -+--- --++- -+-+- - 1561785. 0.046 -0.879 0.789 0.995 0.046 ++-++ ++--- ----- +--+- +++++ +-++- +---+ -+--- --++- -+-+- - 1200577. 0.046 -0.879 0.789 0.995 0.046 ++-++ ++--- ----- +--+- +++++ +-++- +---+ -+--- --++- -+-+- - 1526053. 0.046 -0.879 0.789 0.995 0.046 ++-++ ++--- ----- +--+- +++++ +-++- +---+ -+--- --++- -+-+- - 874125. 0.046 -0.879 0.789 0.995 0.046 ++-++ ++--- ----- +--+- +++++ +-++- +---+ -+--- --++- -+-+- - 491881. 0.046 -0.879 0.789 0.995 0.046 ++-++ ++--- ----- +--+- +++++ +-++- +---+ -+--- --++- -+-+- - 1605897. 0.046 -0.879 0.789 0.995 0.046 ++-++ ++--- ----- +--+- +++++ +-++- +---+ -+--- --++- -+-+- - CFOM Range Frequency 0.000 - 0.020 0 0.020 - 0.040 0 0.040 - 0.060 24 0.060 - 0.080 0 0.080 - 0.100 0 0.100 - 0.120 0 0.120 - 0.140 0 0.140 - 0.160 1 0.160 - 0.180 0 0.180 - 0.200 0 0.200 - 0.220 0 0.220 - 0.240 0 0.240 - 0.260 0 0.260 - 0.280 1 0.280 - 0.300 0 0.300 - 0.320 1 0.320 - 0.340 1 0.340 - 0.360 1 0.360 - 0.380 0 0.380 - 0.400 0 0.400 - 0.420 0 0.420 - 0.440 0 0.440 - 0.460 0 0.460 - 0.480 2 0.480 - 0.500 1 0.500 - 0.520 0 0.520 - 0.540 0 0.540 - 0.560 1 0.560 - 0.580 0 0.580 - 0.600 0 0.600 - 9.999 223 256. Phase sets refined - best is code 484045. with CFOM = 0.0465 1.0 seconds CPU time Tangent expanded to 1598 out of 1598 E greater than 1.200 Highest memory used = 6523 / 9142 0.1 seconds CPU time FMAP and GRID set by program FMAP 8 3 23 GRID -1.250 -2 -2 1.250 2 2 E-Fourier for 2007src0719 in P2(1)/n Maximum = 188.39, minimum = -52.50 highest memory used = 8975 / 17532 0.1 seconds CPU time Peak list optimization RE = 0.202 for 37 surviving atoms and 1598 E-values Highest memory used = 1790 / 14382 0.1 seconds CPU time E-Fourier for 2007src0719 in P2(1)/n Maximum = 198.51, minimum = -55.10 highest memory used = 8975 / 17532 0.1 seconds CPU time Peak list optimization RE = 0.197 for 37 surviving atoms and 1598 E-values Highest memory used = 1790 / 14382 0.1 seconds CPU time E-Fourier for 2007src0719 in P2(1)/n Maximum = 201.44, minimum = -43.45 highest memory used = 8975 / 17532 0.1 seconds CPU time Molecule 1 scale 0.713 inches = 1.811 cm per Angstrom 27 34 43 3050 33 25 8 28 7 24 9 48 29 38 14 12 16 15 13 19 5 26 40 46 22 45 21 17 47 49 11 23 39 41 35 18 31 32 10 6 3 44 2 1 20 42 4 37 36 45 51 49 39 Atom Peak x y z SOF Height Distances and Angles 1 201. 0.5834 0.1239 0.2362 1.000 0.26 0 3 1.362 0 20 1.411 109.7 0 42 1.928 156.6 62.5 0 44 1.346 53.8 103.3 104.8 2 167. 0.6452 -0.0218 0.2326 1.000 1.82 0 20 1.175 3 165. 0.4835 0.0951 0.2758 1.000 0.31 0 1 1.362 0 6 1.359 117.0 0 10 1.325 119.2 123.8 0 44 1.225 62.4 170.4 57.8 4 150. 0.7578 0.0804 0.1739 1.000 1.09 0 20 1.359 0 36 1.436 118.2 0 37 1.516 124.5 117.2 0 42 1.206 88.1 135.0 49.2 5 147. 0.4451 -0.2178 0.4630 1.000 2.76 0 12 1.642 0 19 1.424 120.8 0 23 1.400 123.5 115.8 6 145. 0.5205 0.1005 0.3480 1.000 0.00 0 3 1.359 0 18 1.406 117.3 7 144. 0.2001 -0.2009 0.5157 1.000 2.17 0 12 1.637 0 24 1.386 122.5 0 30 1.427 122.5 114.9 0 50 2.038 92.4 145.0 30.2 8 137. 0.1010 -0.3816 0.4385 1.000 4.26 0 9 1.410 0 33 1.435 122.3 0 43 1.100 118.9 117.4 9 136. 0.2453 -0.3508 0.4441 1.000 4.04 0 8 1.410 0 12 1.663 117.2 0 16 1.406 116.5 126.0 10 135. 0.3580 0.0629 0.2427 1.000 0.68 0 3 1.325 0 35 1.349 119.8 0 39 1.989 153.1 34.0 0 44 1.235 57.1 171.6 147.3 11 131. 0.2934 0.0375 0.3591 1.000 0.42 0 18 1.305 0 35 1.461 119.2 0 46 1.074 124.1 113.6 12 131. 0.2711 -0.2423 0.4496 1.000 2.92 0 5 1.642 0 7 1.637 108.0 0 9 1.663 111.2 110.8 0 13 1.697 112.3 112.5 102.0 13 130. 0.1843 -0.2078 0.3685 1.000 2.82 0 12 1.697 0 14 1.350 123.6 0 22 1.392 116.7 119.5 14 130. 0.0536 -0.1671 0.3583 1.000 2.34 0 13 1.350 0 15 1.438 122.1 15 130. -0.0231 -0.1461 0.2880 1.000 2.34 0 14 1.438 0 26 1.418 118.3 0 38 0.981 123.1 118.5 16 129. 0.3524 -0.4147 0.4387 1.000 4.81 0 9 1.406 0 29 1.399 121.4 17 127. 0.6888 -0.2379 0.5327 1.000 2.88 0 19 1.374 0 31 1.442 119.4 18 127. 0.4193 0.0686 0.3892 1.000 0.08 0 6 1.406 0 11 1.305 121.3 19 125. 0.5428 -0.2575 0.5199 1.000 3.02 0 5 1.424 0 17 1.374 122.1 20 123. 0.6613 0.0514 0.2152 1.000 1.15 0 1 1.411 0 2 1.175 124.1 0 4 1.359 109.4 126.5 0 42 1.787 73.1 154.6 42.4 21 123. 0.1741 -0.2094 0.2383 1.000 3.35 0 22 1.447 0 26 1.358 120.6 0 41 1.754 102.9 133.4 22 123. 0.2481 -0.2303 0.3096 1.000 3.34 0 13 1.392 0 21 1.447 119.7 0 47 0.961 121.2 116.8 23 122. 0.5071 -0.1569 0.4214 1.000 2.35 0 5 1.400 0 32 1.415 122.3 24 122. 0.1697 -0.1118 0.5205 1.000 1.21 0 7 1.386 0 25 1.393 123.6 0 48 1.004 119.1 116.7 25 121. 0.1145 -0.0744 0.5775 1.000 0.56 0 24 1.393 0 34 1.365 119.9 26 120. 0.0413 -0.1702 0.2281 1.000 2.88 0 15 1.418 0 21 1.358 119.8 0 40 1.113 107.8 132.1 0 45 1.965 73.6 104.7 93.5 27 120. 0.1207 -0.2160 0.6325 1.000 1.80 0 30 1.386 0 34 1.392 120.1 28 119. 0.1818 -0.5341 0.4260 1.000 5.95 0 29 1.332 0 33 1.441 120.0 29 117. 0.3175 -0.5043 0.4307 1.000 5.73 0 16 1.399 0 28 1.332 122.5 30 116. 0.1731 -0.2528 0.5749 1.000 2.45 0 7 1.427 0 27 1.386 122.0 0 50 1.078 108.1 129.9 31 114. 0.7451 -0.1727 0.4891 1.000 2.43 0 17 1.442 0 32 1.326 119.7 32 113. 0.6568 -0.1350 0.4355 1.000 2.18 0 23 1.415 0 31 1.326 120.7 33 113. 0.0644 -0.4733 0.4296 1.000 5.21 0 8 1.435 0 28 1.441 117.3 34 112. 0.0882 -0.1264 0.6328 1.000 0.85 0 25 1.365 0 27 1.392 119.5 35 109. 0.2608 0.0304 0.2813 1.000 0.78 0 10 1.349 0 11 1.461 118.5 0 39 1.152 105.0 134.8 0 45 2.033 127.1 113.9 29.5 36 103. 0.8391 0.0159 0.1415 1.000 1.95 0 4 1.436 0 49 2.030 120.5 0 51 1.728 128.6 110.9 37 96. 0.7811 0.1765 0.1566 1.000 0.19 0 4 1.516 0 42 1.167 51.4 38 35. -0.1161 -0.1143 0.2797 1.000 1.97 0 15 0.981 39 33. 0.1570 0.0176 0.2402 1.000 0.99 0 10 1.989 0 35 1.152 40.9 0 45 1.176 147.0 121.7 3 49 1.433 138.5 166.0 49.4 40 33. -0.0402 -0.1580 0.1792 1.000 2.88 0 26 1.113 41 32. 0.2662 -0.2748 0.1839 1.000 4.31 0 21 1.754 42 31. 0.6719 0.1375 0.1519 1.000 0.53 0 1 1.928 0 4 1.206 89.2 0 20 1.787 44.4 49.5 0 37 1.167 118.5 79.4 117.6 43 31. 0.0176 -0.3371 0.4533 1.000 3.68 0 8 1.100 44 31. 0.4438 0.1031 0.2112 1.000 0.46 0 1 1.346 0 3 1.225 63.8 0 10 1.235 127.6 65.1 45 31. 0.0824 -0.0441 0.2448 1.000 1.55 0 26 1.965 0 35 2.033 136.2 0 39 1.176 149.6 28.8 3 49 1.115 98.2 105.4 77.3 46 30. 0.1984 0.0361 0.3843 1.000 0.26 0 11 1.074 47 30. 0.3501 -0.2438 0.3148 1.000 3.54 0 22 0.961 48 29. 0.1738 -0.0727 0.4782 1.000 0.98 0 24 1.004 49 29. 1.0419 -0.0198 0.1895 1.000 2.29 0 36 2.030 1 39 1.433 137.1 2 45 1.115 130.8 53.2 50 28. 0.2027 -0.3201 0.5657 1.000 3.20 0 7 2.038 0 30 1.078 41.7 51 28. 0.7877 -0.0415 0.0626 1.000 2.82 0 36 1.728 Atom Code x y z Height Symmetry transformation 39 1 1.1570 0.0176 0.2402 1.80 1.0000+X 0.0000+Y 0.0000+Z 45 2 1.0824 -0.0441 0.2448 2.35 1.0000+X 0.0000+Y 0.0000+Z 49 3 0.0419 -0.0198 0.1895 1.48 -1.0000+X 0.0000+Y 0.0000+Z 0.0 seconds CPU time +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 2007src0719 finished at 19:26:21 Total CPU time: 2.6 secs + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++